4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 552345
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c(N2CC(=O)N(Cc3ccc(cc3)C)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-2-4-17(5-3-16)14-25-12-13-26(15-20(25)28)21-22-9-6-19(23-21)24-10-7-18(27)8-11-24/h2-6,9,18,27H,7-8,10-15H2,1H3
• InChIKey: WAJJHTQLVORTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.177461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9347963
• LogD (pH = 7.4): 1.9450499
• Log P: 2.0418887
• 摩尔折射率: 110.9483 cm^3
• 极化性: 40.962753 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.57
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4